2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid

C16H17BrN2O4 — CID 119224858

IUPAC2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
SMILESCC(C)n1cc(Br)cc1C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)19-8-11(17)6-14(19)16(22)18-12-4-3-5-13(7-12)23-9-15(20)21/h3-8,10H,9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyVWEHERJQIZJCRU-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.55
Rot. Bonds6

About 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid

2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid (PubChem CID 119224858) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
PubChem CID119224858
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid
SMILESCC(C)n1cc(Br)cc1C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C16H17BrN2O4/c1-10(2)19-8-11(17)6-14(19)16(22)18-12-4-3-5-13(7-12)23-9-15(20)21/h3-8,10H,9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyVWEHERJQIZJCRU-UHFFFAOYSA-N
XLogP3.55
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetate
CID 78904666
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]oxyacetic acid
CID 63929907
2-[3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]phenoxy]acetic acid
CID 119224878
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[3-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonylamino)phenoxy]acetic acid
CID 136574677
4-bromo-N-(2-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640762
4-bromo-N-(4-fluoro-3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 114839980
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
CID 79023142
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
2-[3-(2-methoxyethylcarbamoylamino)phenoxy]acetic acid
CID 61186992

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid (CID 119224858) is 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid is CC(C)n1cc(Br)cc1C(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid?
The InChIKey is VWEHERJQIZJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c1-10(2)19-8-11(17)6-14(19)16(22)18-12-4-3-5-13(7-12)23-9-15(20)21/h3-8,10H,9H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid?
2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid has a molecular weight of 381.23 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 119224858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).